U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3FeF6 by Materials Project
Abstract
Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-777459
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3FeF6; F-Fe-Li
- OSTI Identifier:
- 1305093
- DOI:
- https://doi.org/10.17188/1305093
Citation Formats
The Materials Project. Materials Data on Li3FeF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305093.
The Materials Project. Materials Data on Li3FeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1305093
The Materials Project. 2020.
"Materials Data on Li3FeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1305093. https://www.osti.gov/servlets/purl/1305093. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305093,
title = {Materials Data on Li3FeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.},
doi = {10.17188/1305093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}